tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate

C16H26N2O2S — CID 107092467

IUPACtert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCCNC(c1ccsc1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N2O2S/c1-5-17-14(13-7-9-21-11-13)12-6-8-18(10-12)15(19)20-16(2,3)4/h7,9,11-12,14,17H,5-6,8,10H2,1-4H3
InChIKeyYQHHVPZHUIUVFN-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 107092467) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID107092467
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nametert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCCNC(c1ccsc1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N2O2S/c1-5-17-14(13-7-9-21-11-13)12-6-8-18(10-12)15(19)20-16(2,3)4/h7,9,11-12,14,17H,5-6,8,10H2,1-4H3
InChIKeyYQHHVPZHUIUVFN-UHFFFAOYSA-N
XLogP3.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092466
tert-butyl 3-[ethylamino-(6-methyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092382
tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate
CID 107092436
tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092337
tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092697
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[1-(ethylamino)-3-methylbut-2-enyl]pyrrolidine-1-carboxylate
CID 107092544
tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate
CID 103783574
tert-butyl 3-[(5-methylthiophen-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
CID 107092530
tert-butyl 3-[hydrazinyl-(5-methylthiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107093189
tert-butyl 3-[(3-bromofuran-2-yl)-(propylamino)methyl]pyrrolidine-1-carboxylate
CID 107092433
tert-butyl 3-[ethylamino-(4-methylcyclohexyl)methyl]pyrrolidine-1-carboxylate
CID 107092463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate (CID 107092467) is tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate is CCNC(c1ccsc1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is YQHHVPZHUIUVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-5-17-14(13-7-9-21-11-13)12-6-8-18(10-12)15(19)20-16(2,3)4/h7,9,11-12,14,17H,5-6,8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 310.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).